Compound information
- Natural Products
- ZC735777
- Molecular Formula
- C10H13N3O3
- Molecular Weight
- 223.095691276 g/mol
- Structure
-
- IUPAC Name
- 1-(4-nitrophenyl)-3-propyl-urea
- InChI
- InChI=1S/C10H13N3O3/c1-2-7-11-10(14)12-8-3-5-9(6-4-8)13(15)16/h3-6H,2,7H2,1H3,(H2,11,12,14)
- InChI Key
- VGTBJCXVMSBEEQ-UHFFFAOYSA-N
- SMILES
- CCCNC(=O)Nc1ccc([N+](=O)[O-])cc1
- Source
- ZINC000004776649
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 84.27 Å2 | LogP | 2.17 |
| LogS | -3.473 | LogD | 2.414 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.033 | Pgp substrate | 0.383 |
| HIA | 0.971 | F20 % | 0.989 |
| F30 % | 0.371 | Caco-2 | -4.884 |
| MDCK | -4.97 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.569 | PPB | 80.717 |
| VD | 0.875 | Fu | 0.421 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.907 | CYP1A2 substrate | 0.768 |
| CYP2A6 substrate | 0.856 | CYP2B6 substrate | 0.583 |
| CYP2C19 inhibitor | 0.827 | CYP2C19 substrate | 0.858 |
| CYP2C8 substrate | 0.761 | CYP2C9 inhibitor | 0.55 |
| CYP2C9 substrate | 0.975 | CYP2D6 inhibitor | 0.133 |
| CYP2D6 substrate | 0.929 | CYP2E1 substrate | 0.82 |
| CYP3A4 inhibitor | 0.039 | CYP3A4 substrate | 0.962 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.392 | CL | 7.048 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.032 | Hepatotoxicity | 0.733 |
| Mutagenicity | 0.493 | Rat Oral Acute Toxicity | 0.224 |
| FDAMDD | 0.256 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.737 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.65 | Respiratory Toxicity | 0.763 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.218 | IGC50 | 2.681 |
| LC50FM | 3.618 | LC50DM | 4.011 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.151 | NR-AR-LBD | 0.241 |
| NR-AhR | 0.672 | NR-Aromatase | 0.04 |
| NR-ER | 0.365 | NR-ER-LBD | 0.374 |
| NR-PPAR-gamma | 0.348 | SR-ARE | 0.198 |
| SR-ATAD5 | 0.408 | SR-HSE | 0.078 |
| SR-MMP | 0.531 | SR-p53 | 0.15 |
Similar covalent drugs
No similar covalent drugs found for this compound.